1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone

C14H14BrNO2 — CID 80660959

IUPAC1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone
SMILESO=C(c1cc2ccccc2o1)N1CCCC(Br)C1
InChIInChI=1S/C14H14BrNO2/c15-11-5-3-7-16(9-11)14(17)13-8-10-4-1-2-6-12(10)18-13/h1-2,4,6,8,11H,3,5,7,9H2
InChIKeyDDUNRSZYLDZIRG-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.43
Rot. Bonds1

About 1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone

1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone (PubChem CID 80660959) has the molecular formula C14H14BrNO2 and a molecular weight of 308.17 g/mol. Its IUPAC name is 1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone
PubChem CID80660959
Molecular FormulaC14H14BrNO2
Molecular Weight308.17 g/mol
Exact Mass307.02
IUPAC Name1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone
SMILESO=C(c1cc2ccccc2o1)N1CCCC(Br)C1
InChIInChI=1S/C14H14BrNO2/c15-11-5-3-7-16(9-11)14(17)13-8-10-4-1-2-6-12(10)18-13/h1-2,4,6,8,11H,3,5,7,9H2
InChIKeyDDUNRSZYLDZIRG-UHFFFAOYSA-N
XLogP3.43
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-benzofuran-2-yl-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56818112
methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919420
(3-aminopyrrolidin-1-yl)-(1-benzofuran-2-yl)methanone;hydrochloride
CID 119482537
1-benzofuran-2-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95606705
1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 62063378
(3-aminoazetidin-1-yl)-(1-benzofuran-2-yl)methanone
CID 63755277
1-benzofuran-2-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122257854
1-benzofuran-2-yl-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114683163
1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 42532487
1-benzofuran-2-yl-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 95335476
1-benzofuran-2-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263992

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone?
The IUPAC name of 1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone (CID 80660959) is 1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone.
What is the SMILES notation for 1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone?
The canonical SMILES for 1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone is O=C(c1cc2ccccc2o1)N1CCCC(Br)C1.
What is the InChIKey of 1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone?
The InChIKey is DDUNRSZYLDZIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c15-11-5-3-7-16(9-11)14(17)13-8-10-4-1-2-6-12(10)18-13/h1-2,4,6,8,11H,3,5,7,9H2.
What are the key properties of 1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone?
1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone has a molecular weight of 308.17 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone is sourced from PubChem (CID 80660959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).